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BioLiP

PDB CCD ID: C69
Number of entries in BioLiP: 2
Chemical formula: C17 H16 Br N O3 S
InChI: InChI=1S/C17H16BrNO3S/c1-21-13-6-7-14(15(9-13)22-2)19-16(20)10-23-17(19)11-4-3-5-12(18)8-11/h3-9,17H,10H2,1-2H3/t17-/m0/s1
InChIKey: MVWNPZYLNLATCH-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(c(c1)OC)N2C(SCC2=O)c3cccc(c3)Br
CACTVS 3.370COc1ccc(N2[CH](SCC2=O)c3cccc(Br)c3)c(OC)c1
OpenEye OEToolkits 1.7.6COc1ccc(c(c1)OC)N2[C@@H](SCC2=O)c3cccc(c3)Br
CACTVS 3.370COc1ccc(N2[C@@H](SCC2=O)c3cccc(Br)c3)c(OC)c1
ACDLabs 12.01O=C2N(c1c(OC)cc(OC)cc1)C(SC2)c3cccc(Br)c3
Name:(2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
ZINC: ZINC000002949542
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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